N-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 685897
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(NC(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(C1)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-17(28)24-20-11-12-26(16-20)14-19-15-27(21-8-4-3-5-9-21)25-23(19)18-7-6-10-22(13-18)29-2/h3-10,13,15,20H,11-12,14,16H2,1-2H3,(H,24,28)
• InChIKey: PGQIDNGUYWUUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.443704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28484938
• LogD (pH = 7.4): 2.0569272
• Log P: 2.84593
• 摩尔折射率: 114.15 cm^3
• 极化性: 45.807533 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6